[4-(cyanoamino)phenyl] acetate

C9H8N2O2 — CID 102425642

IUPAC[4-(cyanoamino)phenyl] acetate
SMILESCC(=O)Oc1ccc(NC#N)cc1
InChIInChI=1S/C9H8N2O2/c1-7(12)13-9-4-2-8(3-5-9)11-6-10/h2-5,11H,1H3
InChIKeyIBUVXLOZEGBLMU-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.50
Rot. Bonds2

About [4-(cyanoamino)phenyl] acetate

[4-(cyanoamino)phenyl] acetate (PubChem CID 102425642) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is [4-(cyanoamino)phenyl] acetate.

Molecular Properties

Compound Name[4-(cyanoamino)phenyl] acetate
PubChem CID102425642
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name[4-(cyanoamino)phenyl] acetate
SMILESCC(=O)Oc1ccc(NC#N)cc1
InChIInChI=1S/C9H8N2O2/c1-7(12)13-9-4-2-8(3-5-9)11-6-10/h2-5,11H,1H3
InChIKeyIBUVXLOZEGBLMU-UHFFFAOYSA-N
XLogP1.50
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(cyanoamino)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(cyanoamino)phenyl] acetate?
The IUPAC name of [4-(cyanoamino)phenyl] acetate (CID 102425642) is [4-(cyanoamino)phenyl] acetate.
What is the SMILES notation for [4-(cyanoamino)phenyl] acetate?
The canonical SMILES for [4-(cyanoamino)phenyl] acetate is CC(=O)Oc1ccc(NC#N)cc1.
What is the InChIKey of [4-(cyanoamino)phenyl] acetate?
The InChIKey is IBUVXLOZEGBLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-7(12)13-9-4-2-8(3-5-9)11-6-10/h2-5,11H,1H3.
What are the key properties of [4-(cyanoamino)phenyl] acetate?
[4-(cyanoamino)phenyl] acetate has a molecular weight of 176.17 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanoamino)phenyl] acetate is sourced from PubChem (CID 102425642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).